ASINEX-ZINC04992771

MMsINC code: MMs00424956

• Type: Neutral
• Formula: C₄H₉NO₄S
• SMILES: S(=O)(=O)(NCCC(O)=O)C
• InChI: InChI=1/C4H9NO4S/c1-10(8,9)5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=-20.9114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.185 g/mol
• logS: 0.72324
• SlogP: -0.9897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861591
• Sterimol/B1: 2.34367
• Sterimol/B2: 2.56329
• Sterimol/B3: 4.01563
• Sterimol/B4: 4.44338
• Sterimol/L: 11.358

Surface and Volume Properties

• Accessible surface: 337.168
• Positive charged surface: 188.763
• Negative charged surface: 148.404
• Volume: 132.375
• Hydrophobic surface: 142.199
• Hydrophilic surface: 194.969

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1